Chemoinformaics analysis of (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-DIHYDROXY-17-[(2S)-2-HYDROXY-6-METHYLHEPT-5-EN-2-YL]-4,4,8,10,14-PENTAMETHYL-2,3,5,6,7,9,11,12,13,15,16,17-DODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6-YL]OXY]-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL
Molecular Weight | 638.883 | nRot | 7 |
Heavy Atom Molecular Weight | 576.387 | nRig | 8 |
Exact Molecular Weight | 638.439 | nRing | 5 |
Solubility: LogS | -0.915 | nHRing | 1 |
Solubility: LogP | -0.448 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 107 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 108.679 |
nHD | 7 | BPOL | 65.6708 |
QED | 0.364 |
Synth | 4.492 |
Natural Product Likeliness | 2.338 |
NR-PPAR-gamma | 0.033 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.565 |
MDCK | 0.0000175 |
BBB | 0.733 |
PPB | 0.492286 |
VDSS | 0.714 |
FU | 0.631022 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.44 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.318 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.078 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.143 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.268 |
CL | 6.324 |
T12 | 0.862 |
hERG | 0.034 |
Ames | 0.952 |
ROA | 0.194 |
SkinSen | 0.96 |
Carcinogencity | 0.892 |
EI | 0.887 |
Respiratory | 0.808 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.715873 |